N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide

C18H22BrNO5S — CID 55598938

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide
SMILESCOCCOc1ccc(S(=O)(=O)NC(C)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H22BrNO5S/c1-13(14-4-9-18(24-3)17(19)12-14)20-26(21,22)16-7-5-15(6-8-16)25-11-10-23-2/h4-9,12-13,20H,10-11H2,1-3H3
InChIKeyRLQRABXBCLDKRY-UHFFFAOYSA-N
MW444.35 g/mol
LogP3.52
Rot. Bonds9

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide (PubChem CID 55598938) has the molecular formula C18H22BrNO5S and a molecular weight of 444.35 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide
PubChem CID55598938
Molecular FormulaC18H22BrNO5S
Molecular Weight444.35 g/mol
Exact Mass443.04
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide
SMILESCOCCOc1ccc(S(=O)(=O)NC(C)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H22BrNO5S/c1-13(14-4-9-18(24-3)17(19)12-14)20-26(21,22)16-7-5-15(6-8-16)25-11-10-23-2/h4-9,12-13,20H,10-11H2,1-3H3
InChIKeyRLQRABXBCLDKRY-UHFFFAOYSA-N
XLogP3.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165455
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 54877751
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 112799254
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 28552303
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide
CID 116815789
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 46595747
N-[1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 22204767
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chlorobenzenesulfonamide
CID 46445215
N-tert-butyl-4-(2-methoxyethoxy)benzenesulfonamide
CID 35291114
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 74658274
N-benzhydryl-4-(2-methoxyethoxy)benzenesulfonamide
CID 35295897
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-ethoxybenzenesulfonamide
CID 22206237

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide (CID 55598938) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide is COCCOc1ccc(S(=O)(=O)NC(C)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide?
The InChIKey is RLQRABXBCLDKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO5S/c1-13(14-4-9-18(24-3)17(19)12-14)20-26(21,22)16-7-5-15(6-8-16)25-11-10-23-2/h4-9,12-13,20H,10-11H2,1-3H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide has a molecular weight of 444.35 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide is sourced from PubChem (CID 55598938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).